Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/73806
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dc.contributor.authorSosa Marco, Adrielen_US
dc.contributor.authorOrtega Saavedra, Juanen_US
dc.contributor.authorFernández Suárez, Luis Jesúsen_US
dc.contributor.authorPalomar, Joséen_US
dc.date.accessioned2020-07-27T06:48:20Z-
dc.date.available2020-07-27T06:48:20Z-
dc.date.issued2020en_US
dc.identifier.issn0009-2509en_US
dc.identifier.otherScopus-
dc.identifier.urihttp://hdl.handle.net/10553/73806-
dc.description.abstractA methodology linking the interaction parameters of a semi-empirical model to COSMO molecular descriptors to represent the hE(x) is presented. A database of 4395 values of ester-alkane is used to check the procedure. Relationships are established for the model coefficients, ai1,i2,…ip, although only for a12 and for a second parameter k21, which governs the asymmetry of the representation of the mixing process. A discretization of the σ-profile and its statistical moments constitute two descriptors, as a vector, Sσ-profilej and Sσ-momentp, for a12. A third molecular descriptor/vector, is described for k21, based on the divergence of Kullback-Leibler and the molecules size, which is presented for the first time as: SRσ-profile=A1,A2,DKL[p1(σ)||p2(σ)],DKL[p2(σ)||p1(σ)] The clustering of systems in a a12/k21-space is predictable with molecular descriptors in relation to their main interactions. An ANN-QSPR binomial estimates the parameters a12 and k21 from molecular descriptors. The methodology generalizes the procedure, acceptably representing the energetic effects of solutions (R2 > 0.9).en_US
dc.languageengen_US
dc.relation.ispartofChemical engineering scienceen_US
dc.sourceChemical Engineering Science [ISSN 0009-2509], n. 224, 115764, (Octubre 2020)en_US
dc.subject3303 ingeniería y tecnología químicasen_US
dc.subject.otherANN-QSPRen_US
dc.subject.otherCosmoen_US
dc.subject.otherMixing Energyen_US
dc.subject.otherModellingen_US
dc.subject.otherMolecular-Descriptoren_US
dc.titleDevelopment of a method to model the mixing energy of solutions using COSMO molecular descriptors linked with a semi-empirical model using a combined ANN-QSPR methodologyen_US
dc.typeinfo:eu-repo/semantics/Articleen_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.ces.2020.115764en_US
dc.identifier.scopus85086703876-
dc.contributor.authorscopusid57188754800-
dc.contributor.authorscopusid7402623992-
dc.contributor.authorscopusid35112937200-
dc.contributor.authorscopusid7003313686-
dc.relation.volume224en_US
dc.investigacionCienciasen_US
dc.type2Artículoen_US
dc.utils.revisionen_US
dc.date.coverdateOctubre 2020en_US
dc.identifier.ulpgcen_US
dc.contributor.buulpgcBU-BASen_US
dc.description.sjr1,022
dc.description.jcr4,311
dc.description.sjrqQ1
dc.description.jcrqQ2
dc.description.scieSCIE
item.fulltextSin texto completo-
item.grantfulltextnone-
crisitem.author.deptGIR IDeTIC: División de Ingeniería Térmica e Instrumentación-
crisitem.author.deptIU para el Desarrollo Tecnológico y la Innovación-
crisitem.author.deptGIR IDeTIC: División de Ingeniería Térmica e Instrumentación-
crisitem.author.deptIU para el Desarrollo Tecnológico y la Innovación-
crisitem.author.deptDepartamento de Ingeniería de Procesos-
crisitem.author.deptGIR IDeTIC: División de Ingeniería Térmica e Instrumentación-
crisitem.author.deptIU para el Desarrollo Tecnológico y la Innovación-
crisitem.author.deptDepartamento de Ingeniería de Procesos-
crisitem.author.orcid0000-0001-5064-0565-
crisitem.author.orcid0000-0002-8304-2171-
crisitem.author.orcid0000-0002-6924-3444-
crisitem.author.parentorgIU para el Desarrollo Tecnológico y la Innovación-
crisitem.author.parentorgIU para el Desarrollo Tecnológico y la Innovación-
crisitem.author.parentorgIU para el Desarrollo Tecnológico y la Innovación-
crisitem.author.fullNameSosa Marco,Adriel-
crisitem.author.fullNameOrtega Saavedra, Juan-
crisitem.author.fullNameFernández Suárez, Luis Jesús-
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